logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC00094446

 MMsINC code: MMs00832215
Type: Ionized
Formula: C22H22NO2-
SMILES:   O=C([O-])c1ccc(cc1)C1Nc2c(cc(cc2)C(C)C)C2C1CC=C2
InChI:   InChI=1/C22H23NO2/c1-13(2)16-10-11-20-19(12-16)17-4-3-5-18(17)21(23-20)14-6-8-15(9-7-14)22(24)25/h3-4,6-13,17-18,21,23H,5H2,1-2H3,(H,24,25)/p-1/t17-,18+,21+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=72.4938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.423 g/mol  logS: -5.35479  SlogP: 4.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835183  Sterimol/B1: 2.86979  Sterimol/B2: 3.03282  Sterimol/B3: 4.74035
  Sterimol/B4: 6.52792  Sterimol/L: 18.0436 
 
 Surface and Volume Properties
  Accessible surface: 595.909  Positive charged surface: 356.405  Negative charged surface: 239.504  Volume: 337.75
  Hydrophobic surface: 422.664  Hydrophilic surface: 173.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00832214
CHEMDIV-ZINC00094446